文摘
DMSO-water mixtures are studied by NPT molecular dynamics simulations. Three united atom DMSO (P1, P2, OPLS) models with SPC-E are applied. P1-SPC-E is the best for mixtures density on composition. OPLS-UA-SPC-E is good for the self-diffusion coefficients of species. Deviation from ideality of the dielectric constant on composition is not satisfactory.